[gmx-users] Error of particles communicated to PME node solved in Version4.5.1 ?

[Roland Schulz]

If you use v-rescale their is a very small probability that this is caused
by a fixed error in GROMACS.

On Fri, Oct 22, 2010 at 6:23 PM, Justin A. Lemkul <jalemkul at vt.edu> wrote:

>
>
> Xu Danial wrote:
>
>> Hi,
>>
>>
>> My system was well equilibrated, but still crashed within 1ns simulation
>> due to the following information:
>>
>>
>> Fatal error:
>> 28 particles communicated to PME node 48 are more than 2/3 times the
>> cut-off out of
>> the domain decomposition cell of their charge group in dimension y.
>>
>>
>> I wonder is this problem already solved in GMX4.5.1 ?
>>
>>
> I doubt this is a problem that needs to be fixed within Gromacs.  In all
> likelihood, your system is unstable:
>
>
> http://www.gromacs.org/Documentation/Errors#X_particles_communicated_to_PME_node_Y_are_more_than_a_cell_length_out_of_the_domain_decomposition_cell_of_their_charge_group
>
> Unless you have specific evidence demonstrating that Gromacs crashed
> inappropriately, the problem lies with your system.  Likely it is not as
> well equilibrated as you believe.
>
> -Justin
>
>
>>
>> Thanks
>>
>>
>>
>>
> --
> ========================================
>
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>
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